PC-Compounds ::= { { id { id cid 26175 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 13, 13, 13, 14, 14, 15, 15, 15 }, aid2 { 9, 14, 11, 14, 12, 15, 6, 26, 27, 6, 7, 16, 17, 13, 18, 8, 10, 9, 19, 11, 12, 20, 12, 21, 22, 23, 24, 25, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 13, below 18, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 20066, 10, -4 }, { 30453, 10, -4 }, { 15777, 10, -4 }, { -4745, 10, -3 }, { -2448, 10, -3 }, { -33338, 10, -4 }, { -9851, 10, -4 }, { -2302, 10, -4 }, { 11184, 10, -4 }, { -3789, 10, -4 }, { 17116, 10, -4 }, { 9889, 10, -4 }, { -31768, 10, -4 }, { 32255, 10, -4 }, { 16238, 10, -4 }, { -27484, 10, -4 }, { -2638, 10, -3 }, { -30629, 10, -4 }, { -6828, 10, -4 }, { -9735, 10, -4 }, { -38908, 10, -4 }, { -33509, 10, -4 }, { -21795, 10, -4 }, { 39563, 10, -4 }, { 36219, 10, -4 }, { -4867, 10, -3 }, { -50238, 10, -4 }, { 21228, 10, -4 }, { 21944, 10, -4 }, { 611, 10, -3 } }, y { { 22704, 10, -4 }, { 1041, 10, -4 }, { -22786, 10, -4 }, { 5088, 10, -4 }, { 5, 10, -1 }, { 3154, 10, -4 }, { 358, 10, -3 }, { 14807, 10, -4 }, { 12997, 10, -4 }, { -906, 10, -3 }, { 627, 10, -4 }, { -10617, 10, -4 }, { -10724, 10, -4 }, { 15057, 10, -4 }, { -30868, 10, -4 }, { -2154, 10, -4 }, { 14902, 10, -4 }, { 10651, 10, -4 }, { 24624, 10, -4 }, { -1774, 10, -3 }, { -12135, 10, -4 }, { -18673, 10, -4 }, { -12087, 10, -4 }, { 19175, 10, -4 }, { 16074, 10, -4 }, { 14227, 10, -4 }, { -1757, 10, -4 }, { -4027, 10, -3 }, { -2584, 10, -3 }, { -33083, 10, -4 } }, z { { -3696, 10, -4 }, { -1813, 10, -4 }, { 5325, 10, -4 }, { -954, 10, -4 }, { 8128, 10, -4 }, { -4417, 10, -4 }, { 5552, 10, -4 }, { 2074, 10, -4 }, { -216, 10, -4 }, { 6649, 10, -4 }, { 859, 10, -4 }, { 428, 10, -3 }, { -10633, 10, -4 }, { -4685, 10, -4 }, { -6453, 10, -4 }, { 15914, 10, -4 }, { 12504, 10, -4 }, { -11948, 10, -4 }, { 1162, 10, -4 }, { 9414, 10, -4 }, { -18834, 10, -4 }, { -3295, 10, -4 }, { -14927, 10, -4 }, { 237, 10, -3 }, { -14853, 10, -4 }, { 3393, 10, -4 }, { 607, 10, -3 }, { -3957, 10, -4 }, { -14324, 10, -4 }, { -9965, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000663F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 391085, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35678, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "1 1 18335984250468780636", "10980938 120 18410009923023189257", "10989021 7 18193839236763970066", "11031198 65 18261117387121267037", "11471102 20 18335420162227992329", "116883 192 17907291053352354317", "12553582 1 17832997039752735123", "13380535 76 18334013929816172714", "14181834 199 18187362099832847150", "14251717 144 18410291397831094766", "14415576 193 18260268568308066957", "14576447 43 18199737185187607543", "14911166 2 18335994129120655252", "15279307 12 18273495693448603623", "15442244 35 18051978017734675073", "15775835 57 18410574024254744869", "16945 1 18337121098178858064", "18186145 218 18336261344420983789", "193761 8 17976263430885125312", "20645476 183 17243032403996504020", "20645477 70 18337105675452516327", "20671657 53 18048878498455613955", "21499 59 18263646323651997532", "21501502 16 18192997015104731081", "21524375 3 18116709810498805144", "21639500 275 18335128830301311509", "22713019 99 18341906186152988438", "23114952 82 18042125371020161623", "2334 1 18049170165537066952", "23402539 116 18270959158836117220", "23402655 69 18410290307431972525", "23419403 2 14640152844925170682", "23559900 14 18053406550492883332", "23598291 2 17984995795108398035", "25 1 18261109707545720361", "257057 1 17686330971952277778", "2748010 2 18047771556781946104", "3060560 45 18409166644907347956", "3071541 37 18261117369904370628", "4072396 5 18188472623978232104", "528886 8 18336545022747468360", "6992083 37 17336481743518000273", "7364860 26 18341612573176848842", "81228 2 17256523024568481714", "81539 233 18259987088983264566", "8272917 22 18339647741935225287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2861, 10, -1 }, { 598, 10, -2 }, { 252, 10, -2 }, { 87, 10, -2 }, { 577, 10, -2 }, { 171, 10, -2 }, { -2, 10, -2 }, { -123, 10, -2 }, { -141, 10, -2 }, { -239, 10, -2 }, { -41, 10, -2 }, { 28, 10, -2 }, { 15, 10, -2 }, { -51, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 604503, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1626, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 13, 10, 19, 5, 2, 18, 16, 8, 6, 11, 14, 7, 9, 1, 17, 12, 15, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 -0.15", "11 0.08", "12 0.08", "14 0.56", "15 0.28", "19 0.15", "2 -0.36", "20 0.15", "26 0.36", "27 0.36", "3 -0.36", "4 -0.99", "5 0.14", "6 0.27", "7 -0.14", "8 -0.15", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 36, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 1 2 9 11 14 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }